(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid

C14H23N7O8 — CID 87250169

About (2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 87250169) has the molecular formula C14H23N7O8 and a molecular weight of 417.38 g/mol. Its IUPAC name is (2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 87250169
• Molecular Formula: C14H23N7O8
• Molecular Weight: 417.38 g/mol
• Exact Mass: 417.16
• IUPAC Name: (2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)O
• InChI: InChI=1S/C14H23N7O8/c15-5(1-8(16)22)12(26)21-6(2-9(17)23)13(27)19-4-11(25)20-7(14(28)29)3-10(18)24/h5-7H,1-4,15H2,(H2,16,22)(H2,17,23)(H2,18,24)(H,19,27)(H,20,25)(H,21,26)(H,28,29)/t5-,6-,7-/m0/s1
• InChIKey: VAPSCSVSSXZCNC-ACZMJKKPSA-N
• XLogP: -5.89
• TPSA: 279.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.38
LogP ≤ 5	-5.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid (CID 87250169) is (2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid is NC(=O)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)O.

What is the InChIKey of (2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The InChIKey is VAPSCSVSSXZCNC-ACZMJKKPSA-N. The full InChI is InChI=1S/C14H23N7O8/c15-5(1-8(16)22)12(26)21-6(2-9(17)23)13(27)19-4-11(25)20-7(14(28)29)3-10(18)24/h5-7H,1-4,15H2,(H2,16,22)(H2,17,23)(H2,18,24)(H,19,27)(H,20,25)(H,21,26)(H,28,29)/t5-,6-,7-/m0/s1.

What are the key properties of (2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 417.38 g/mol, XLogP of -5.89, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 87250169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).